Adsorption of Catechol on TiO2 Rutile (100): A Density Functional Theory Investigation

被引：42

作者：

Terranova, U.

Bowler, D. R. ^{[1
]}

机构：

[1] London Ctr Nanotechnol, London WC1H 0AH, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 14期

关键词：

SENSITIZED SOLAR-CELLS; INTERFACIAL ELECTRON-TRANSFER; MOLECULAR-DYNAMICS; TITANIUM-DIOXIDE; DYE; SURFACES; SEMICONDUCTORS; NANOPARTICLES; TIO2(110); ENERGY;

D O I：

10.1021/jp911214w

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have used DFT calculations to investigate the binding of catechol, one of the smallest sensitizing chromophores, to the runic TiO2(100) surface On the clean surface, we find that monodentate adsorption is favored over molecular adsorption An oxygen defective site strongly favors the fully dissociative bidentate adsorption, which is otherwise found not to be stable Regardless of the protonation form of catechol. however, occupied molecular states are introduced into the band gap of rutile (100). The lowest unoccupied levels are localized exclusively on the substrate

引用

页码：6491 / 6495

页数：5

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